[gpaw-users] Convergence problem

[jensj at fysik.dtu.dk]

> Dear all,
>
> I need to have full interaction energy profile of two atoms: vary their
> distance and calculate interaction energy.
> I use PBE, spinpol, FermiDirac occupation...
>
> However, it is not easy to have the SCF converged, Usually at large
> distance
> (>3Angstrom, depend on pair)
> If anyone has tips, please let me know.

Are you starting each calculation for the different bond lengths from
scratch (LCAO initial guess)?  Or are you starting from the wave functions
of the previous bond length?  The latter approach might work better.

Jens Jørgen

> Thank you.
> --------------------------------------------------
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
>
> "Men don't need hand to do things"
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